Laserine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	893507f3-1821-475b-b0da-8350db111596
Taxonomy	Organoheterocyclic compounds > Benzodioxoles
IUPAC Name	[1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] (Z)-2-methylbut-2-enoate
SMILES (Canonical)	CC=C(C)C(=O)OC(C)C(C1=CC2=C(C(=C1)OC)OCO2)OC(=O)C(=CC)C
SMILES (Isomeric)	C/C=C(/C)\C(=O)OC(C)C(C1=CC2=C(C(=C1)OC)OCO2)OC(=O)/C(=C\C)/C
InChI	InChI=1S/C21H26O7/c1-7-12(3)20(22)27-14(5)18(28-21(23)13(4)8-2)15-9-16(24-6)19-17(10-15)25-11-26-19/h7-10,14,18H,11H2,1-6H3/b12-7-,13-8-
InChI Key	YIFLQBNCXIFWEL-AJDRMPRJSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₆O₇
Molecular Weight	390.40 g/mol
Exact Mass	390.16785316 g/mol
Topological Polar Surface Area (TPSA)	80.30 Å²
XlogP	4.10

Synonyms

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Laserin

2-epilaserine

19946-83-9

[1-(7-Methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] (Z)-2-methylbut-2-enoate

AKOS040735416

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.80%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.52%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.28%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.16%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.98%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.81%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.58%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.41%	92.62%
CHEMBL2581	P07339	Cathepsin D	84.31%	98.95%
CHEMBL2535	P11166	Glucose transporter	83.98%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.61%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	82.36%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.15%	98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Athamanta vayredana

Ferula arrigonii

Ferula communis

Ferula communis subsp. linkii

Ferula latipinna

Ferula tingitana